Acta Crystallogr A Found Adv. 2016 Sep 01;72:548-56. doi: 10.1107/S2053273316009426. Epub 2016 Jul 28.
Acta crystallographica. Section A, Foundations and advances
A Morawiec
PMID: 27580203 DOI: 10.1107/S2053273316009426
A Rodrigues vector is a triplet of real numbers used for parameterizing rotations or orientations in three-dimensional space. Because of its properties (e.g. simplicity of fundamental regions for misorientations) this parameterization is frequently applied in analysis of orientation maps of polycrystalline materials. By conventional definition, the Rodrigues parameters are specified in orthonormal coordinate systems, whereas the bases of crystal lattices are generally non-orthogonal. Therefore, the definition of Rodrigues parameters is extended so they can be directly linked to non-Cartesian bases of a crystal. The new parameters are co- or contravariant components of vectors specified with respect to the same basis as atomic positions in a unit cell. The generalized formalism allows for redundant crystallographic axes. The formulas for rotation composition and the relationship to the rotation matrix are similar to those used in the Cartesian case, but they have a wider range of applicability: calculations can be performed with an arbitrary metric tensor of the crystal lattice. The parameterization in oblique coordinate frames of lattices is convenient for crystallographic applications because the generalized parameters are directly related to indices of rotation-invariant lattice directions and rotation-invariant lattice planes.
Keywords: Rodrigues parameters; frames; lattices; quaternions; rotation representation
